PUBCHEM-ZINC05114132

MMsINC code: MMs03202220

• Type: Tautomer
• Formula: C₄H₆O₂
• SMILES: O=C(\C=C/O)C
• InChI: InChI=1/C4H6O2/c1-4(6)2-3-5/h2-3,5H,1H3/b3-2-

Potential Energy
Epot(MMFF94)=24.4116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: 0.18965
• SlogP: 0.6471
• Reactive groups: 1

Topological Properties

• Globularity: 0.0355842
• Sterimol/B1: 2.37485
• Sterimol/B2: 2.37526
• Sterimol/B3: 3.19393
• Sterimol/B4: 3.26623
• Sterimol/L: 8.46775

Surface and Volume Properties

• Accessible surface: 247.172
• Positive charged surface: 143.845
• Negative charged surface: 103.327
• Volume: 86.25
• Hydrophobic surface: 166.475
• Hydrophilic surface: 80.697

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1